(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate

C21H26O5 — CID 7458966

IUPAC(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C21H26O5/c1-13(22)16-3-4-18(25-2)17(6-16)11-26-19(23)20-7-14-5-15(8-20)10-21(24,9-14)12-20/h3-4,6,14-15,24H,5,7-12H2,1-2H3/t14-,15+,20?,21?
InChIKeyMLPVPMXVAQKVDM-XFKLWTPLSA-N
MW358.43 g/mol
LogP3.27
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate

(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7458966) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7458966
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C21H26O5/c1-13(22)16-3-4-18(25-2)17(6-16)11-26-19(23)20-7-14-5-15(8-20)10-21(24,9-14)12-20/h3-4,6,14-15,24H,5,7-12H2,1-2H3/t14-,15+,20?,21?
InChIKeyMLPVPMXVAQKVDM-XFKLWTPLSA-N
XLogP3.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8946984
(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98294199
(5-acetyl-2-methoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190646
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7831699
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4843730
(4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98284254
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4688181
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-(3-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470795

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7458966) is (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is MLPVPMXVAQKVDM-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H26O5/c1-13(22)16-3-4-18(25-2)17(6-16)11-26-19(23)20-7-14-5-15(8-20)10-21(24,9-14)12-20/h3-4,6,14-15,24H,5,7-12H2,1-2H3/t14-,15+,20?,21?.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7458966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).